3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one

C13H8N2O2S — CID 135476333

IUPAC3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one
SMILESO=C1C(C=Nc2nccs2)=C(O)c2ccccc21
InChIInChI=1S/C13H8N2O2S/c16-11-8-3-1-2-4-9(8)12(17)10(11)7-15-13-14-5-6-18-13/h1-7,16H
InChIKeyJUSXWIIUUZHKIN-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.01
Rot. Bonds2

About 3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one

3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one (PubChem CID 135476333) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one
PubChem CID135476333
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one
SMILESO=C1C(C=Nc2nccs2)=C(O)c2ccccc21
InChIInChI=1S/C13H8N2O2S/c16-11-8-3-1-2-4-9(8)12(17)10(11)7-15-13-14-5-6-18-13/h1-7,16H
InChIKeyJUSXWIIUUZHKIN-UHFFFAOYSA-N
XLogP3.01
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one?
The IUPAC name of 3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one (CID 135476333) is 3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one.
What is the SMILES notation for 3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one?
The canonical SMILES for 3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one is O=C1C(C=Nc2nccs2)=C(O)c2ccccc21.
What is the InChIKey of 3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one?
The InChIKey is JUSXWIIUUZHKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c16-11-8-3-1-2-4-9(8)12(17)10(11)7-15-13-14-5-6-18-13/h1-7,16H.
What are the key properties of 3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one?
3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one has a molecular weight of 256.29 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one is sourced from PubChem (CID 135476333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).